6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C18H17N5S — CID 2860738

IUPAC6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1
InChIInChI=1S/C18H17N5S/c1-2-23-5-3-13-14(7-19)17(22)18(10-20,11-21)16(15(13)8-23)12-4-6-24-9-12/h3-4,6,9,15-16H,2,5,8,22H2,1H3
InChIKeyWRWSKWAELGNZRB-UHFFFAOYSA-N
MW335.44 g/mol
LogP2.49
Rot. Bonds2

About 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 2860738) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID2860738
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1
InChIInChI=1S/C18H17N5S/c1-2-23-5-3-13-14(7-19)17(22)18(10-20,11-21)16(15(13)8-23)12-4-6-24-9-12/h3-4,6,9,15-16H,2,5,8,22H2,1H3
InChIKeyWRWSKWAELGNZRB-UHFFFAOYSA-N
XLogP2.49
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 2860738) is 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1.
What is the InChIKey of 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is WRWSKWAELGNZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-2-23-5-3-13-14(7-19)17(22)18(10-20,11-21)16(15(13)8-23)12-4-6-24-9-12/h3-4,6,9,15-16H,2,5,8,22H2,1H3.
What are the key properties of 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 335.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 2860738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).